1-[3-[(5-carbamoyl-1-methyl-3-propylpyrazol-4-yl)carbamoyl]-4-propoxyphenyl]sulfonylpiperidine-4-carboxylic acid

C24H33N5O7S — CID 142097085

IUPAC1-[3-[(5-carbamoyl-1-methyl-3-propylpyrazol-4-yl)carbamoyl]-4-propoxyphenyl]sulfonylpiperidine-4-carboxylic acid
SMILESCCCOc1ccc(S(=O)(=O)N2CCC(C(=O)O)CC2)cc1C(=O)Nc1c(CCC)nn(C)c1C(N)=O
InChIInChI=1S/C24H33N5O7S/c1-4-6-18-20(21(22(25)30)28(3)27-18)26-23(31)17-14-16(7-8-19(17)36-13-5-2)37(34,35)29-11-9-15(10-12-29)24(32)33/h7-8,14-15H,4-6,9-13H2,1-3H3,(H2,25,30)(H,26,31)(H,32,33)
InChIKeyMGQOCWVJIVGBSJ-UHFFFAOYSA-N
MW535.62 g/mol
LogP2.00
Rot. Bonds11

About 1-[3-[(5-carbamoyl-1-methyl-3-propylpyrazol-4-yl)carbamoyl]-4-propoxyphenyl]sulfonylpiperidine-4-carboxylic acid

1-[3-[(5-carbamoyl-1-methyl-3-propylpyrazol-4-yl)carbamoyl]-4-propoxyphenyl]sulfonylpiperidine-4-carboxylic acid (PubChem CID 142097085) has the molecular formula C24H33N5O7S and a molecular weight of 535.62 g/mol. Its IUPAC name is 1-[3-[(5-carbamoyl-1-methyl-3-propylpyrazol-4-yl)carbamoyl]-4-propoxyphenyl]sulfonylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-[(5-carbamoyl-1-methyl-3-propylpyrazol-4-yl)carbamoyl]-4-propoxyphenyl]sulfonylpiperidine-4-carboxylic acid
PubChem CID142097085
Molecular FormulaC24H33N5O7S
Molecular Weight535.62 g/mol
Exact Mass535.21
IUPAC Name1-[3-[(5-carbamoyl-1-methyl-3-propylpyrazol-4-yl)carbamoyl]-4-propoxyphenyl]sulfonylpiperidine-4-carboxylic acid
SMILESCCCOc1ccc(S(=O)(=O)N2CCC(C(=O)O)CC2)cc1C(=O)Nc1c(CCC)nn(C)c1C(N)=O
InChIInChI=1S/C24H33N5O7S/c1-4-6-18-20(21(22(25)30)28(3)27-18)26-23(31)17-14-16(7-8-19(17)36-13-5-2)37(34,35)29-11-9-15(10-12-29)24(32)33/h7-8,14-15H,4-6,9-13H2,1-3H3,(H2,25,30)(H,26,31)(H,32,33)
InChIKeyMGQOCWVJIVGBSJ-UHFFFAOYSA-N
XLogP2.00
TPSA173.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.62
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

1-methyl-4-[[5-[[2-(1-methylpyrrolidin-2-yl)acetyl]sulfamoyl]-2-propoxybenzoyl]amino]-3-propylpyrazole-5-carboxamide
CID 67128534
2-[1-[3-[(2-carbamoyl-1-methyl-4-propylpyrrol-3-yl)carbamoyl]-4-ethoxyphenyl]sulfonylpiperidin-4-yl]ethyl benzoate
CID 135385645
3-[[5-carbamoyl-3-(1,1-dideuteriopropyl)-1-(trideuteriomethyl)pyrazol-4-yl]carbamoyl]-4-propoxybenzenesulfonyl chloride;3-(1,1-dideuteriopropyl)-4-[[5-[2-(1-methylpyrrolidin-2-yl)ethylsulfamoyl]-2-propoxybenzoyl]amino]-1-(trideuteriomethyl)pyrazole-5-carboxamide;2-(1-methylpyrrolidin-2-yl)ethanamine
CID 159196489
1-(3,4-diethoxyphenyl)sulfonylpiperidine-4-carboxylic acid
CID 45445124
1-[3-(6,7-diamino-4-oxo-3H-quinazolin-2-yl)-4-propoxyphenyl]sulfonylpiperidine-4-carboxylic acid
CID 135770588
1-(3-carbamoyl-4-methylphenyl)sulfonylpiperidine-4-carboxylic acid
CID 131963351
3-benzyl-6-[[5-(4-ethylpiperazin-1-yl)sulfonyl-2-propoxybenzoyl]amino]benzimidazole-5-carboxamide
CID 10698894
1-(4-butoxy-3-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 15943754
3-[5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-2-propoxyanilino]-1-methyl-4-propylpyrrole-2-carboxamide
CID 135385426
2-chloro-N-(2-propoxyphenyl)-5-pyrrolidin-1-ylsulfonylbenzamide
CID 26897896
5-(azepan-1-ylsulfonyl)-2-ethoxybenzamide
CID 171134249
3-[1-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]propanoic acid
CID 135452935

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(5-carbamoyl-1-methyl-3-propylpyrazol-4-yl)carbamoyl]-4-propoxyphenyl]sulfonylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[3-[(5-carbamoyl-1-methyl-3-propylpyrazol-4-yl)carbamoyl]-4-propoxyphenyl]sulfonylpiperidine-4-carboxylic acid (CID 142097085) is 1-[3-[(5-carbamoyl-1-methyl-3-propylpyrazol-4-yl)carbamoyl]-4-propoxyphenyl]sulfonylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[3-[(5-carbamoyl-1-methyl-3-propylpyrazol-4-yl)carbamoyl]-4-propoxyphenyl]sulfonylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[3-[(5-carbamoyl-1-methyl-3-propylpyrazol-4-yl)carbamoyl]-4-propoxyphenyl]sulfonylpiperidine-4-carboxylic acid is CCCOc1ccc(S(=O)(=O)N2CCC(C(=O)O)CC2)cc1C(=O)Nc1c(CCC)nn(C)c1C(N)=O.
What is the InChIKey of 1-[3-[(5-carbamoyl-1-methyl-3-propylpyrazol-4-yl)carbamoyl]-4-propoxyphenyl]sulfonylpiperidine-4-carboxylic acid?
The InChIKey is MGQOCWVJIVGBSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O7S/c1-4-6-18-20(21(22(25)30)28(3)27-18)26-23(31)17-14-16(7-8-19(17)36-13-5-2)37(34,35)29-11-9-15(10-12-29)24(32)33/h7-8,14-15H,4-6,9-13H2,1-3H3,(H2,25,30)(H,26,31)(H,32,33).
What are the key properties of 1-[3-[(5-carbamoyl-1-methyl-3-propylpyrazol-4-yl)carbamoyl]-4-propoxyphenyl]sulfonylpiperidine-4-carboxylic acid?
1-[3-[(5-carbamoyl-1-methyl-3-propylpyrazol-4-yl)carbamoyl]-4-propoxyphenyl]sulfonylpiperidine-4-carboxylic acid has a molecular weight of 535.62 g/mol, XLogP of 2.00, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(5-carbamoyl-1-methyl-3-propylpyrazol-4-yl)carbamoyl]-4-propoxyphenyl]sulfonylpiperidine-4-carboxylic acid is sourced from PubChem (CID 142097085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).